Abstract

Density functional theory calculations on the structural and mechanical properties of two intermetallic compounds, and , are reported. The first-principles calculations predict the lattice constants and elastic constants of these Sn-based compounds. The results for lattice constants are found to be within 3% error of the experimental values. Bounds on polycrystallineelastic properties were then obtained, and these are close to the range of experimental values reported. The results provide further evidence for the usefulness and applicability of first-principles calculations when experimental data are sparse or unavailable.